<div dir="ltr">On Mon, Aug 27, 2018 at 3:13 PM, Hüsnü Kara <span dir="ltr"><<a href="mailto:husnukara@konya.edu.tr" target="_blank">husnukara@konya.edu.tr</a>></span> wrote:<br><div class="gmail_extra"><div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> .. ..... *.rel-pbe-spn-rrkjus_psl.1.0.<wbr>0.UPF<br>
.. ..... *.rel-pbe-spnl-rrkjus_psl.1.0.<wbr>0.UPF<br>
.. ..... *.rel-pbe-spn-rrkjus_psl.1.0.<wbr>0.UPF<br>
.. ..... *.rel-pbe-dnl-rrkjus_psl.1.0.<wbr>0.UPF<br></blockquote><div><br></div><div>all these are fully relativistic pseudopotentials, suitable for spin-orbit calculations ...<br><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
FR-PP please use lspinorb=.true.<br></blockquote><div><br></div><div>... so you get the above message. Use PP's without "rel" in the name for "normal" calculations, without relativistic effects<br><span class=""></span><br></div><div>Paolo<br></div><div><br><span class=""></span></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Best Regards,<br>
<br>
----- Orijinal Mesaj -----<br>
</span>Kimden: "Hüsnü Kara" <<a href="mailto:husnukara@konya.edu.tr">husnukara@konya.edu.tr</a>><br>
Kime: "Quantum Espresso" <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Gönderilenler: 27 Ağustos Pazartesi 2018 15:43:20<br>
<div class="HOEnZb"><div class="h5">Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution<br>
<br>
Dear Rebeza and Hüseyin,<br>
<br>
My first e-mail was mistake that there were no lines like following. <br>
<br>
noncolin = .true<br>
lspinorb = .true<br>
<br>
The code advices me to add these two lines.<br>
<br>
Best Regards,<br>
<br>
----- Orijinal Mesaj -----<br>
Kimden: "Arles V. Gil Rebaza" <<a href="mailto:arvifis@gmail.com">arvifis@gmail.com</a>><br>
Kime: "Quantum Espresso" <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Gönderilenler: 27 Ağustos Pazartesi 2018 15:34:02<br>
Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution<br>
<br>
Dear if you are performing non-colinear calculation (noncolin = .true.), you must use SO coupling and the tag nspin=4. <br>
<br>
Best <br>
<br>
Arles V. Gil Rebaza <br>
Instituto de Física La Plata <br>
Argentina <br>
<br>
2018-08-27 9:22 GMT-03:00 Hüsnü Kara < [ mailto:<a href="mailto:husnukara@konya.edu.tr">husnukara@konya.edu.tr</a> | <a href="mailto:husnukara@konya.edu.tr">husnukara@konya.edu.tr</a> ] > : <br>
<br>
<br>
Dear All, <br>
<br>
I want to make the scf calculation which is spin-polarized without spin-orbit contribution. <br>
<br>
When I try it like following: <br>
<br>
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&& <br>
&control <br>
calculation = 'scf' <br>
pseudo_dir = '/truba/home/.../qe-6.0/<wbr>pseudo/' <br>
/ <br>
&system <br>
ibrav = 0 <br>
nat = 128 <br>
ntyp = 4 <br>
starting_magnetization(1) = 1 <br>
starting_magnetization(2) = 1 <br>
starting_magnetization(3) = 1 <br>
starting_magnetization(4) = 1 <br>
nspin = 2 <br>
occupations = 'smearing' <br>
smearing = 'gaussian' <br>
degauss = 0.01 <br>
ecutwfc = 300.0 <br>
noncolin = .true <br>
lspinorb = .true <br>
/ <br>
&electrons <br>
diagonalization = 'david' <br>
conv_thr = 1.0d-4 <br>
/ <br>
K_POINTS automatic <br>
1 1 1 1 1 1 <br>
CELL_PARAMETERS bohr <br>
...... ...... <br>
ATOMIC_SPECIES <br>
...... ...... <br>
ATOMIC_POSITIONS crystal <br>
...... ...... <br>
<br>
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<wbr>&&&&&&&&&&&&& <br>
<br>
The code gives error and enforces me to make the scf calculation with spin-orbit coupling. <br>
<br>
Please could you help me? <br>
<br>
Best Regards, <br>
<br>
<br>
<br>
<br>
<br>
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<br>
<br>
-- <br>
Arles V. <br>
<br>
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